2-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 359426
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(ncc(CN(Cc2cscc2)C(CC)C)cn1)NCC(=O)O
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc(nc1)NCC(=O)O)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-12(2)20(9-13-4-5-23-11-13)10-14-6-17-16(18-7-14)19-8-15(21)22/h4-7,11-12H,3,8-10H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: AJNDCKBNVAWAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [(5-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: [(5-{[sec-butyl(3-thienylmethyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9446065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30999014
• LogD (pH = 7.4): -0.34846786
• Log P: -0.3104569
• 摩尔折射率: 92.8992 cm^3
• 极化性: 34.713154 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -5.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 9